Problem

[Arthur Adriaens]

I downloaded the first file that came up, 9005948, this however couldn’t be converted and was probably badly labeled as cif2cell gave errors like “Si2a is not an element”. However I then downloaded 9012779 of the neptunite (which was measured in 2007, so probably also more accurate) and this file did work.

[Ine Vanysacker]

I had the same problem

[Fabiana]

Open your structure with vesta.

[biao]

I had the same problem with cif files from Kunz et al., 1991. But I modified the cif file a bit: remove the “a” in the name of elements and the modified cif file should work with cif2cell. I hope this trick will help you.

The warning looks like this:
***Warning: Si2a is not a chemical element.
***Warning: Si3a is not a chemical element.
***Warning: Si4a is not a chemical element.
***Warning: O1a is not a chemical element.
***Warning: O2a is not a chemical element.
***Warning: O3a is not a chemical element.
***Warning: O4a is not a chemical element.
***Warning: O5a is not a chemical element.
***Warning: O6a is not a chemical element.
***Warning: O7a is not a chemical element.
***Warning: O8a is not a chemical element.
***Warning: O9a is not a chemical element.
***Warning: O10a is not a chemical element.
***Warning: O11a is not a chemical element.
***Warning: O12a is not a chemical element.
***Warning : Site occupancies not found, assuming all occupancies = 1.
***Error: Chemical composition of the generated cell differs from that given
by _chemical_formula_sum. Use –force to generate a cell anyway.

[Salma NAIMI]

You have to do some modifications inside the cif file. Remove the character in front of atom symbols, for example instead of ‘Si2a’ remove the character ‘a’ and write just ‘Si2’ (you have to do that for all the atomic symbols) then save the modification and the file will work.

• This reply was modified 2 years, 10 months ago by Salma NAIMI.

[Mahsab Al Rahman]

Thank you for your suggestion. It solved the import issue.

[jiehuang.fi@gmail.com]

My solution:
1. Open the CIF file using VESTA
2. Then export data as new CIF file
3. Use the new CIF file. Error gone.

[Maxim Vermorgen]

I had the same problem as described above and removing the ‘a’ in the names of the elements indeed solved the problem, thank you.

[Author]

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